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Mytilipin A

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID ab26ed74-126e-4b13-89cc-c41c26b7b19a
Taxonomy Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters
IUPAC Name [(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H24Cl6O4S/c1-10(17)12(19)15(25-26(22,23)24)14(21)13(20)11(18)8-6-4-2-3-5-7-9-16/h7,9-15H,2-6,8H2,1H3,(H,22,23,24)/b9-7+/t10-,11-,12-,13+,14-,15-/m1/s1
InChI Key MRHBLGIXICCSSZ-DBHKVRRXSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24Cl6O4S
Molecular Weight 513.10 g/mol
Exact Mass 511.949696 g/mol
Topological Polar Surface Area (TPSA) 72.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.32
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 14

Synonyms

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(+)-Mytilipin A
Z2WC91M2W3
328005-77-2
14-Pentadecen-4-ol, 2,3,5,6,7,15-hexachloro-, 4-(hydrogen sulfate), (2R,3S,4R,5S,6S,7R,14E)-
((E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl) hydrogen sulfate
[(E,2R,3S,4R,5S,6S,7R)-2,3,5,6,7,15-hexachloropentadec-14-en-4-yl] hydrogen sulfate
RefChem:160509
Mytilipin A [MI]
UNII-Z2WC91M2W3
SCHEMBL30436639

2D Structure

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2D Structure of Mytilipin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7868 78.68%
Caco-2 - 0.7278 72.78%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.5829 58.29%
OATP2B1 inhibitior - 0.8545 85.45%
OATP1B1 inhibitior + 0.8946 89.46%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7180 71.80%
P-glycoprotein inhibitior - 0.6484 64.84%
P-glycoprotein substrate - 0.7939 79.39%
CYP3A4 substrate + 0.5598 55.98%
CYP2C9 substrate - 0.8047 80.47%
CYP2D6 substrate - 0.8169 81.69%
CYP3A4 inhibition - 0.9661 96.61%
CYP2C9 inhibition - 0.7802 78.02%
CYP2C19 inhibition - 0.7060 70.60%
CYP2D6 inhibition - 0.8833 88.33%
CYP1A2 inhibition - 0.7622 76.22%
CYP2C8 inhibition - 0.8997 89.97%
CYP inhibitory promiscuity - 0.8234 82.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.6935 69.35%
Carcinogenicity (trinary) Non-required 0.6193 61.93%
Eye corrosion + 0.4701 47.01%
Eye irritation - 0.9732 97.32%
Skin irritation - 0.6143 61.43%
Skin corrosion + 0.6915 69.15%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3810 38.10%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5408 54.08%
skin sensitisation + 0.5128 51.28%
Respiratory toxicity - 0.6333 63.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.5418 54.18%
Acute Oral Toxicity (c) III 0.5795 57.95%
Estrogen receptor binding + 0.6489 64.89%
Androgen receptor binding + 0.6095 60.95%
Thyroid receptor binding + 0.6416 64.16%
Glucocorticoid receptor binding + 0.7733 77.33%
Aromatase binding + 0.6520 65.20%
PPAR gamma - 0.5150 51.50%
Honey bee toxicity - 0.7098 70.98%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5537 55.37%
Fish aquatic toxicity + 0.9736 97.36%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 94.80% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 92.24% 94.73%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.58% 92.86%
CHEMBL1829 O15379 Histone deacetylase 3 90.18% 95.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.29% 95.71%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.99% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.96% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.83% 96.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.88% 96.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.77% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.45% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.91% 99.17%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.57% 92.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.41% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.98% 96.95%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.47% 92.88%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.26% 98.75%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.01% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.84% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.67% 93.56%
CHEMBL3524 P56524 Histone deacetylase 4 82.68% 92.97%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 82.59% 93.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.26% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.65% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.31% 94.66%
CHEMBL1865 Q9UBN7 Histone deacetylase 6 80.23% 97.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10369173
LOTUS LTS0236641
wikiData Q104665430